ChemSpider 2D Image | 4'-[3-(Trifluoromethyl)phenyl]-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione | C18H14F3NO2

4'-[3-(Trifluoromethyl)phenyl]-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.02,6]decane]-8'-ene-3',5'-dione

  • Molecular FormulaC18H14F3NO2
  • Average mass333.305 Da
  • Monoisotopic mass333.097656 Da
  • ChemSpider ID2359050

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4'-[3-(Trifluoromethyl)phenyl]-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.02,6]decane]-8'-ene-3',5'-dione [ACD/IUPAC Name]
2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
296275-40-6 [RN]
noname

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00394101 [DBID]
EU-0009018 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 509.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.1±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 78.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.76
    ACD/KOC (pH 5.5): 545.63
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.76
    ACD/KOC (pH 7.4): 545.63
    Polar Surface Area: 37 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 52.5±5.0 dyne/cm
    Molar Volume: 223.2±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.16
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033916 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.728E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -4.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1155
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7375  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0252
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1091
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 7.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  8.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.000642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6768 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.802E+004
      Log Koc:  4.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.547 (BCF = 35.2)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1723  hours   (71.8 days)
    Half-Life from Model Lake : 1.895E+004  hours   (789.6 days)

 Removal In Wastewater Treatment:
    Total removal:               5.10  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0143          0.994        1000       
   Water     10.8            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  0.249           3.89e+004    0          
     Persistence Time: 3.35e+003 hr

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